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BDBM59441

E3L003140
Internal ID: BDB003140
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003140/BDB003140.sdf
Basic Properties
Compound ID
E3L003140
Internal ID
BDB003140
Molecular formula
C20H21N5O4S
Molecular weight
427.486000
Exact mass
427.131425
XLogP
3.8923
TPSA
126.1300
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HONWETYAENBSTP-UHFFFAOYSA-N
SMILES
COc1cc(CN=Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
Aliases
BDBM59441 (preferred) N-[4-[2-[(E)-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-6-methyl-pyrimidin-2-yl]-4-methyl-benzenesulfonamide (source_name) BDBM59441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59441 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59441 Open - 10.7270/Q2HD7T4S
PubChem CID91897398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN=Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003140/BDB003140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003140/BDB003140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003140/BDB003140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003140/BDB003140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003140/BDB003140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59441 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1